methyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H28N2O3S — CID 4517664

IUPACmethyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC1CCc2c(sc(NC(=O)NC3CCCCC3)c2C(=O)OC)C1
InChIInChI=1S/C19H28N2O3S/c1-3-12-9-10-14-15(11-12)25-17(16(14)18(22)24-2)21-19(23)20-13-7-5-4-6-8-13/h12-13H,3-11H2,1-2H3,(H2,20,21,23)
InChIKeyFNNUOCPKYLGDHG-UHFFFAOYSA-N
MW364.51 g/mol
LogP4.50
Rot. Bonds4

About methyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4517664) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is methyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4517664
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Namemethyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC1CCc2c(sc(NC(=O)NC3CCCCC3)c2C(=O)OC)C1
InChIInChI=1S/C19H28N2O3S/c1-3-12-9-10-14-15(11-12)25-17(16(14)18(22)24-2)21-19(23)20-13-7-5-4-6-8-13/h12-13H,3-11H2,1-2H3,(H2,20,21,23)
InChIKeyFNNUOCPKYLGDHG-UHFFFAOYSA-N
XLogP4.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (6S)-6-ethyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538806
methyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5113019
methyl 6-ethyl-2-[[6-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-6-oxohexanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4059658
methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4229116
methyl 2-(4-chlorobutanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4303845
methyl 6-ethyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3288039
methyl 6-ethyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3644432
(1R,2S,3S,4R)-3-[[(6S)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98300835
(1R,2S,3R,4R)-3-[[(6R)-6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716863
methyl 2-(cyclododecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19652530
ethyl (6S)-6-ethyl-2-[(4-methoxy-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 994586
5-[[3-(cyclopentylcarbamoyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 17377060

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4517664) is methyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC1CCc2c(sc(NC(=O)NC3CCCCC3)c2C(=O)OC)C1.
What is the InChIKey of methyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FNNUOCPKYLGDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-3-12-9-10-14-15(11-12)25-17(16(14)18(22)24-2)21-19(23)20-13-7-5-4-6-8-13/h12-13H,3-11H2,1-2H3,(H2,20,21,23).
What are the key properties of methyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 364.51 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexylcarbamoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4517664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).